(2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate

C31H39F5N2O4Si — CID 87758905

About (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate

(2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate (PubChem CID 87758905) has the molecular formula C31H39F5N2O4Si and a molecular weight of 626.74 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate
• PubChem CID: 87758905
• Molecular Formula: C31H39F5N2O4Si
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.26
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate
• SMILES: CN1CC2(CCN(CC(Cc3cc(O[Si](C)(C)C(C)(C)C)ccc3F)C(=O)OC(=O)C(F)(F)F)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C31H39F5N2O4Si/c1-29(2,3)43(5,6)42-23-8-9-25(33)20(16-23)15-21(27(39)41-28(40)31(34,35)36)18-38-13-11-30(12-14-38)19-37(4)26-10-7-22(32)17-24(26)30/h7-10,16-17,21H,11-15,18-19H2,1-6H3
• InChIKey: SXXDVMFDPDKWTD-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate (CID 87758905) is (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate is CN1CC2(CCN(CC(Cc3cc(O[Si](C)(C)C(C)(C)C)ccc3F)C(=O)OC(=O)C(F)(F)F)CC2)c2cc(F)ccc21.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate?

The InChIKey is SXXDVMFDPDKWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5N2O4Si/c1-29(2,3)43(5,6)42-23-8-9-25(33)20(16-23)15-21(27(39)41-28(40)31(34,35)36)18-38-13-11-30(12-14-38)19-37(4)26-10-7-22(32)17-24(26)30/h7-10,16-17,21H,11-15,18-19H2,1-6H3.

What are the key properties of (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate?

(2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate has a molecular weight of 626.74 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]methyl]-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoate is sourced from PubChem (CID 87758905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).